(5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase编号: 467521
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCN(Cc3ncccc3C)CC1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H23N5O2/c1-14-3-2-6-21-18(14)12-24-7-9-25(10-8-24)20(27)15-4-5-16-17(11-15)23-19(13-26)22-16/h2-6,11,26H,7-10,12-13H2,1H3,(H,22,23)
• InChIKey: ZQRHOLCHYBKWMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC传统名: (5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol
• 别名: [5-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-1H-benzimidazol-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 10.692589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36471686
• LogD (pH = 7.4): 0.8023574
• Log P: 0.81212664
• 摩尔折射率: 103.008 cm^3
• 极化性: 40.39961 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -1.28
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4